(2S)-1-N,4-N-dibenzyl-2-methylpiperazine-1,4-dicarbothioamide

C21H26N4S2 — CID 27235619

IUPAC(2S)-1-N,4-N-dibenzyl-2-methylpiperazine-1,4-dicarbothioamide
SMILESC[C@H]1CN(C(=S)NCc2ccccc2)CCN1C(=S)NCc1ccccc1
InChIInChI=1S/C21H26N4S2/c1-17-16-24(20(26)22-14-18-8-4-2-5-9-18)12-13-25(17)21(27)23-15-19-10-6-3-7-11-19/h2-11,17H,12-16H2,1H3,(H,22,26)(H,23,27)/t17-/m0/s1
InChIKeyCWMMXWSMKXGCKL-KRWDZBQOSA-N
MW398.60 g/mol
LogP3.14
Rot. Bonds4

About (2S)-1-N,4-N-dibenzyl-2-methylpiperazine-1,4-dicarbothioamide

(2S)-1-N,4-N-dibenzyl-2-methylpiperazine-1,4-dicarbothioamide (PubChem CID 27235619) has the molecular formula C21H26N4S2 and a molecular weight of 398.60 g/mol. Its IUPAC name is (2S)-1-N,4-N-dibenzyl-2-methylpiperazine-1,4-dicarbothioamide.

Molecular Properties

Compound Name(2S)-1-N,4-N-dibenzyl-2-methylpiperazine-1,4-dicarbothioamide
PubChem CID27235619
Molecular FormulaC21H26N4S2
Molecular Weight398.60 g/mol
Exact Mass398.16
IUPAC Name(2S)-1-N,4-N-dibenzyl-2-methylpiperazine-1,4-dicarbothioamide
SMILESC[C@H]1CN(C(=S)NCc2ccccc2)CCN1C(=S)NCc1ccccc1
InChIInChI=1S/C21H26N4S2/c1-17-16-24(20(26)22-14-18-8-4-2-5-9-18)12-13-25(17)21(27)23-15-19-10-6-3-7-11-19/h2-11,17H,12-16H2,1H3,(H,22,26)(H,23,27)/t17-/m0/s1
InChIKeyCWMMXWSMKXGCKL-KRWDZBQOSA-N
XLogP3.14
TPSA30.54 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.60
LogP ≤ 53.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

N-benzyl-2-methylpiperidine-1-carbothioamide
CID 4032139
N-benzyl-4-methylpiperidine-1-carbothioamide
CID 19653857
2-methyl-1-N,4-N-diphenylpiperazine-1,4-dicarbothioamide
CID 4085607
(2S)-N-benzyl-4-methyl-2-phenylpiperazine-1-carbothioamide
CID 9284271
N-benzyl-4-methylimidazolidine-1-carbothioamide
CID 166803860
(4aR,8aS)-N-benzyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbothioamide
CID 8724671
(3R)-3-methyl-4-(4-methylphenyl)-N-[(4-methylphenyl)methyl]piperazine-1-carbothioamide
CID 2209070
2-methyl-1-N,4-N-bis(2-methylprop-2-enyl)piperazine-1,4-dicarbothioamide
CID 20788464
N-benzyl-2-methyl-4-phenylpiperazine-1-carboxamide
CID 110746835
N-[(4-fluorophenyl)methyl]-2-methylpiperidine-1-carbothioamide
CID 17380928
(2S,4S)-1-(benzylcarbamothioyl)-4-hydroxypyrrolidine-2-carboxylate
CID 7393321
N-benzyl-4-[3-(2-methylpropyl)phenyl]piperazine-1-carbothioamide
CID 88999348

Frequently Asked Questions

What is the IUPAC name of (2S)-1-N,4-N-dibenzyl-2-methylpiperazine-1,4-dicarbothioamide?
The IUPAC name of (2S)-1-N,4-N-dibenzyl-2-methylpiperazine-1,4-dicarbothioamide (CID 27235619) is (2S)-1-N,4-N-dibenzyl-2-methylpiperazine-1,4-dicarbothioamide.
What is the SMILES notation for (2S)-1-N,4-N-dibenzyl-2-methylpiperazine-1,4-dicarbothioamide?
The canonical SMILES for (2S)-1-N,4-N-dibenzyl-2-methylpiperazine-1,4-dicarbothioamide is C[C@H]1CN(C(=S)NCc2ccccc2)CCN1C(=S)NCc1ccccc1.
What is the InChIKey of (2S)-1-N,4-N-dibenzyl-2-methylpiperazine-1,4-dicarbothioamide?
The InChIKey is CWMMXWSMKXGCKL-KRWDZBQOSA-N. The full InChI is InChI=1S/C21H26N4S2/c1-17-16-24(20(26)22-14-18-8-4-2-5-9-18)12-13-25(17)21(27)23-15-19-10-6-3-7-11-19/h2-11,17H,12-16H2,1H3,(H,22,26)(H,23,27)/t17-/m0/s1.
What are the key properties of (2S)-1-N,4-N-dibenzyl-2-methylpiperazine-1,4-dicarbothioamide?
(2S)-1-N,4-N-dibenzyl-2-methylpiperazine-1,4-dicarbothioamide has a molecular weight of 398.60 g/mol, XLogP of 3.14, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-N,4-N-dibenzyl-2-methylpiperazine-1,4-dicarbothioamide is sourced from PubChem (CID 27235619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).